properties Bonding properties and crystal packing in β-(SeCl4)4 derived from Hirshfeld Atom Refinement By journals.iucr.org Published On :: 2024-11-11 Binary chalcogen halogen EX4 species represent intriguing systems in terms of chemical bonding theories, such as hypervalency and stereoactivity of lone electron pairs. Instead of a simple molecular EX4 structure, selenium tetrachloride forms an ionic pair, Cl3Se+Cl−, that assembles into a tetrameric (SeCl4)4 structure, namely, tetra-μ3-chlorido-dodecachloridotetraselenium. This article describes the charge–density analysis of the tetrameric molecule of β-SeCl4 based on the aspherical model obtained from Hirshfeld Atom Refinement of the tetrameric molecule and of an explicit cluster of 15 tetramers that simulates the crystal packing. Deformation density, electron localization function (ELF) and Quantum Theory of Atoms in Molecules (QTAIM) were used to evaluate the bonding situation, the electron-density distribution around the Se atom and the interaction energy of the tetramer. Full Article text
properties Researchers identify fundamental properties of cells that affect how tissue structures form By www.news.vcu.edu Published On :: 2019-08-29T07:00:00Z Full Article
properties Florida homeowners told storm-damaged properties 'not worth fixing' By www.yahoo.com Published On :: 2024-11-13T01:36:04Z Full Article
properties News24 | Property laundromat: Prominent African families used SA properties to wash dirty money - report By www.news24.com Published On :: Thursday Nov 14 2024 09:32:40 An investigation by NPO Open Secrets has accused heavyweight South African estate agents and law firms of facilitating money laundering - allegedly helping African kleptocrats use dirty money to acquire luxury properties in the country. Full Article
properties Physicists Measure Nuclear Properties of Fermium By www.sci.news Published On :: Wed, 13 Nov 2024 17:45:31 +0000 Physicists at the GSI/FAIR accelerator facility have gained insights into the structure of atomic nuclei of fermium, a synthetic chemical element of the actinoid series with atomic number 100. The post Physicists Measure Nuclear Properties of Fermium appeared first on Sci.News: Breaking Science News. Full Article Chemistry Physics Actinide Atomic nucleus Fermium Fermium-255 Fermium-257 Isotope Neutron Proton
properties Correction: Superhydrophobic and mechanical properties enhanced the electrospinning film with a multiscale micro-nano structure for high-efficiency radiation cooling By pubs.rsc.org Published On :: J. Mater. Chem. A, 2024, 12,9241-9241DOI: 10.1039/D4TA90062F, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Lijing Kong, Puqing Sun, Jincheng Liu, Yongxing Lin, Chao Xiao, Chao Bao, Kang Zheng, Meng Xue, Xian Zhang, Xianglan Liu, Xingyou TianThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Dopant-free Tert-butyl Zn (II) Phthalocyanines: Impact of Substitution on Photo-Physical Properties in Their Role in Perovskite Solar Cells By pubs.rsc.org Published On :: J. Mater. Chem. C, 2024, Accepted ManuscriptDOI: 10.1039/D4TC04013A, PaperMahdi Gassara, Jose Garcés-Garcés, Luis Lezama, Javier Ortiz, Fernando Fernandez-Lazaro, Samrana Kazim, Angela Sastre-Santos, Shahzada AhmadWe synthesized molecular hole-transporting materials (HTMs) featuring a zinc phthalocyanine (ZnPc) central core and modulated the non-perypheral position with different numbers of tert-butyl groups. The synthesized molecules were also integrated...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
properties Karnataka to roll out e-khatas for all properties in GPs, ULBs to avoid fictitious transactions By www.thehindu.com Published On :: Wed, 13 Nov 2024 21:13:49 +0530 Full Article Karnataka
properties ED initiates restitution of properties of Heera Group of Companies’ investors By www.thehindu.com Published On :: Wed, 13 Nov 2024 23:50:44 +0530 Full Article Telangana
properties EIH hopes to complete 20 properties by 2029 By www.thehindubusinessline.com Published On :: Wed, 13 Nov 2024 18:03:40 +0530 EIH reported around 41 per cent surge in consolidated net profit to ₹132.70 crore for Q2FY25 Full Article Companies
properties Officers Carrying Out Illegal Demolitions Liable To Restore Properties At Personal Cost & Pay Damages:... - Live Law - Indian Legal News By news.google.com Published On :: Wed, 13 Nov 2024 14:53:41 GMT Officers Carrying Out Illegal Demolitions Liable To Restore Properties At Personal Cost & Pay Damages:... Live Law - Indian Legal NewsHow the Supreme Court clamped down on ‘bulldozer’ demolition drives | Explained The HinduAkhilsh Yadav`s `Parked In Garage` Jab At Yogi Govt After SC`s Bulldozer Verdict Zee NewsSC parked bulldozer in garage forever: Akhilesh Yadav Hindustan TimesWhat's the message from Supreme Court's order on bulldozer action? Experts debate India Today Full Article
properties 6. For Sale Properties Turkey By www.sideestateagent.com Published On :: 2009-08-02T01:30:51+01:00 Simply Uk Gadgets ,siti di Simply Uk Gadgets , informazioni su . com ::RSS ... Simply UK Gadgets, Simplyukgadgets Forums. Simply UK Gadgets is proud to . ... Full Article
properties Busting the myths of ‘By invitation only’ properties By www.thehindu.com Published On :: Fri, 15 Dec 2023 16:14:32 +0530 Any luxury project could be marketed as BIO as a sales gimmick, even when they may not necessarily refer to luxury at all Full Article Real Estate
properties Godrej Properties moves into Indore and purchases a 46-acre plot for planned development By info.propertywala.com Published On :: Tue, 06 Aug 2024 04:35:36 +0000 Godrej Properties Ltd has announced the acquisition of a roughly 46-acre land parcel in Indore. According to the company’s July 31 regulatory filing, the development on this land will mostly consist of plotted residential units and offer an estimated saleable … Continue reading → Full Article Real Estate News Godrej Proeprties Indian real estate Indian Real Estate market Indore Indore real estate Indore real estate market
properties Make your properties shine brighter this Diwali! By info.propertywala.com Published On :: Thu, 17 Oct 2024 14:11:17 +0000 Hi there! As we light up our homes and hearts to welcome the joyous festival of Diwali, we want to extend our heartfelt wishes to you and your family for a season filled with health, happiness, and prosperity. ????✨ In … Continue reading → Full Article Announcements
properties Monastery Update: Tonsures and New Properties By www.ancientfaith.com Published On :: 2022-11-11T20:21:23+00:00 What has happened in the last year and a half at the Orthodox Monastery of All Saints? Full Article
properties Students’ Understanding of Advanced Properties of Java Exceptions By Published On :: Full Article
properties Mayor downplays election unrest worries, but D.C. businesses, federal properties amp up security By www.washingtontimes.com Published On :: Mon, 04 Nov 2024 17:50:58 -0500 D.C. Mayor Muriel Bowser said there are "no credible threats" to the District ahead of Tuesday's presidential election, despite several downtown businesses boarding up their buildings and the White House and other federal properties erecting climb-proof fencing along their perimeters. Full Article
properties Native Smart Properties Secures Credit Facility With Alarm Financial Services By www.sdmmag.com Published On :: Wed, 23 Aug 2023 08:50:31 -0400 The relationship with Native marks Alarm Financial Services’ first venture into financing integrated smart security in the multi-dwelling property space. Full Article
properties Smart Building Solutions Gain Traction Among Multifamily Properties, Study Finds By www.sdmmag.com Published On :: Thu, 10 Oct 2024 07:35:48 -0400 A new study by Parks Associates reveals that smart building solutions are increasingly being adopted by multifamily properties, enhancing efficiency and reducing costs. Full Article
properties The Texture, Health Properties of Multifunctional Fibers and Gums By www.preparedfoods.com Published On :: Mon, 20 Dec 2021 05:00:00 -0500 Looking at the position fibers and gums are playing in everyday foods and beverages reveals product developers paying closer attention to these key ingredients for their dual functions as both texturants and nutraceuticals. This has become especially evident where those two functions merge—in plant-based products designed to mimic meat and dairy. Full Article
properties Study of physico-mechanical properties of concretes based on palm kernel shells originating from the locality of Haut Nkam in Cameroon By academicjournals.org Published On :: Sun, 31 May 2020 00:00:00 +0100 This study is based on the use of palm kernel shells as aggregate in the manufacture of concrete. Several (0, 25, 50, 75 and 100%) substitutions were used in the volume fraction of the aggregates. In order to evaluate the effect of this substitution, the mechanical properties at 7 and 28 days for compression was determine, 28 days for bending and then the physical properties of fresh and har... Full Article
properties Product development: properties and resources - British Geological Survey By news.google.com Published On :: Wed, 23 Sep 2020 13:28:59 GMT Product development: properties and resources British Geological Survey Full Article
properties Symmetry, magnetic transitions and multiferroic properties of B-site-ordered A2MnB'O6 perovskites (B' = [Co, Ni]) By journals.iucr.org Published On :: A comparative description is presented of the symmetry and the magnetic structures found in the family of double perovskites A2MnB'O6 (mainly B' = Co and some Ni compounds for comparative purposes). Full Article text
properties Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates By journals.iucr.org Published On :: 1,2-Bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene formed its own spherulites by sublimation onto the hydrophilic surfaces of the (0001) planes of α-quartz and sapphire substrates. The formation of different morphologies of these spherulites was attributed to the surface properties of each substrate. Depending on the morphology of the spherulites, hollow rod crystals with cross sections of different sizes and shapes and branching structures were generated on the surfaces of the spherulites. Full Article text
properties Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates By journals.iucr.org Published On :: 2024-10-31 Sublimation methods utilizing the surface properties of substrates can address the challenge of controlling hollow morphologies in rod crystals. Spherulites were formed on the hydrophilic surface of the (0001) planes of α-quartz and sapphire substrates by sublimation of 1,2-bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene (1a). Various types of hollow morphologies, distinguished by the size and shape of their cross sections and by the presence or absence of branching structures, were formed separately on α-quartz and sapphire substrates. Such precise control of the hollow morphologies was attributed to the wettability of each substrate, leading to the formation of spherulites of 1a. In addition, it was indicated that the formation process of the surface morphologies of spherulites was associated with the hollow morphologies of rod crystals of 1a. Full Article text
properties The effects of low boron incorporation on the structural and optical properties of BxGa1−xN/SiC epitaxial layers By journals.iucr.org Published On :: The effect of boron in BxGa1−xN/SiC heteroepitaxy was established by X-ray diffraction reciprocal-space maps on symmetric 0002 and asymmetric 11 {overline 2} 4 reflections. The density of screw and edge threading dislocations was quantified in the framework of the mosaic model. Full Article text
properties The effects of low boron incorporation on the structural and optical properties of BxGa1−xN/SiC epitaxial layers By journals.iucr.org Published On :: 2024-11-04 BGaN epilayers with boron contents up to 5.6% were grown on SiC substrates by metal–organic chemical vapor deposition. The effects of boron incorporation on the structural and optical properties were studied by high-resolution X-ray diffraction (XRD), atomic force microscopy (AFM), Raman spectroscopy and photoluminescence (PL) spectroscopy. XRD reciprocal-space maps around the symmetric 0002 and asymmetric 11 {overline 2} 4 reflections allowed evaluation of the lattice constants and lattice mismatch with respect to the underlying substrate. XRD rocking curves and AFM measurements indicated the mosaic microstructure of the epilayer. The impact of boron content on crystallite size, tilt and twist is evaluated and the correlation with threading dislocation density is discussed. The deterioration of optical properties with increasing boron content was assessed by Raman and PL spectroscopy. Full Article text
properties The effect of transport apertures on relay-imaged, sharp-edged laser profiles in photoinjectors and the impact on electron beam properties By journals.iucr.org Published On :: 2024-06-06 In a photoinjector electron source, the initial transverse electron bunch properties are determined by the spatial properties of the laser beam on the photocathode. Spatial shaping of the laser is commonly achieved by relay imaging an illuminated circular mask onto the photocathode. However, the Gibbs phenomenon shows that recreating the sharp edge and discontinuity of the cut profile at the mask on the cathode is not possible with an optical relay of finite aperture. Furthermore, the practical injection of the laser into the photoinjector results in the beam passing through small or asymmetrically positioned apertures. This work uses wavefront propagation to show how the transport apertures cause ripple structures to appear in the transverse laser profile even when effectively the full laser power is transmitted. The impact of these structures on the propagated electron bunch has also been studied with electron bunches of high and low charge density. With high charge density, the ripples in the initial charge distribution rapidly wash-out through space charge effects. However, for bunches with low charge density, the ripples can persist through the bunch transport. Although statistical properties of the electron bunch in the cases studied are not greatly affected, there is the potential for the distorted electron bunch to negatively impact machine performance. Therefore, these effects should be considered in the design phase of accelerators using photoinjectors. Full Article text
properties Relationship between synthesis method–crystal structure–melting properties in cocrystals: the case of caffeine–citric acid By journals.iucr.org Published On :: 2024-05-07 The influence of the crystal synthesis method on the crystallographic structure of caffeine–citric acid cocrystals was analyzed thanks to the synthesis of a new polymorphic form of the cocrystal. In order to compare the new form to the already known forms, the crystal structure of the new cocrystal (C8H10N4O2·C6H8O7) was solved by powder X-ray diffraction thanks to synchrotron experiments. The structure determination was performed using `GALLOP', a recently developed hybrid approach based on a local optimization with a particle swarm optimizer, particularly powerful when applied to the structure resolution of materials of pharmaceutical interest, compared to classical Monte-Carlo simulated annealing. The final structure was obtained through Rietveld refinement, and first-principles density functional theory (DFT) calculations were used to locate the H atoms. The symmetry is triclinic with the space group Poverline{1} and contains one molecule of caffeine and one molecule of citric acid per asymmetric unit. The crystallographic structure of this cocrystal involves different hydrogen-bond associations compared to the already known structures. The analysis of these hydrogen bonds indicates that the cocrystal obtained here is less stable than the cocrystals already identified in the literature. This analysis is confirmed by the determination of the melting point of this cocrystal, which is lower than that of the previously known cocrystals. Full Article text
properties The prediction of single-molecule magnet properties via deep learning By journals.iucr.org Published On :: 2024-02-01 This paper uses deep learning to present a proof-of-concept for data-driven chemistry in single-molecule magnets (SMMs). Previous discussions within SMM research have proposed links between molecular structures (crystal structures) and single-molecule magnetic properties; however, these have only interpreted the results. Therefore, this study introduces a data-driven approach to predict the properties of SMM structures using deep learning. The deep-learning model learns the structural features of the SMM molecules by extracting the single-molecule magnetic properties from the 3D coordinates presented in this paper. The model accurately determined whether a molecule was a single-molecule magnet, with an accuracy rate of approximately 70% in predicting the SMM properties. The deep-learning model found SMMs from 20 000 metal complexes extracted from the Cambridge Structural Database. Using deep-learning models for predicting SMM properties and guiding the design of novel molecules is promising. Full Article text
properties Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure By journals.iucr.org Published On :: 2024-05-10 A new polymorph of 1,3-diacetylpyrene has been obtained from its melt and thoroughly characterized using single-crystal X-ray diffraction, steady-state UV–Vis spectroscopy and periodic density functional theory calculations. Experimental studies covered the temperature range from 90 to 390 K and the pressure range from atmospheric to 4.08 GPa. Optimal sample placement in a diamond anvil cell according to our previously presented methodology ensured over 80% data coverage up to 0.8 Å for a monoclinic sample. Unrestrained Hirshfeld atom refinement of the high-pressure crystal structures was successful and anharmonic behavior of carbonyl oxygen atoms was observed. Unlike the previously characterized polymorph, the structure of 2°AP-β is based on infinite π-stacks of antiparallel 2°AP molecules. 2°AP-β displays piezochromism and piezofluorochromism which are directly related to the variation in interplanar distances within the π-stacking. The importance of weak intermolecular interactions is reflected in the substantial negative thermal expansion coefficient of −55.8 (57) MK−1 in the direction of C—H⋯O interactions. Full Article text
properties Tuning structural modulation and magnetic properties in metal–organic coordination polymers [CH3NH3]CoxNi1−x(HCOO)3 By journals.iucr.org Published On :: 2024-09-24 Three solid solutions of [CH3NH3]CoxNi1−x(HCOO)3, with x = 0.25 (1), x = 0.50 (2) and x = 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single-crystal neutron diffraction and magnetization measurements. At room temperature, all three compounds crystallize in the Pnma orthorhombic space group, akin to the cobalt and nickel end series members. On cooling, each compound undergoes a distinct series of structural transitions to modulated structures. Compound 1 exhibits a phase transition to a modulated structure analogous to the pure Ni compound [Cañadillas-Delgado, L., Mazzuca, L., Fabelo, O., Rodríguez-Carvajal, J. & Petricek, V. (2020). Inorg. Chem. 59, 17896–17905], whereas compound 3 maintains the behaviour observed in the pure Co compound reported previously [Canadillas-Delgado, L., Mazzuca, L., Fabelo, O., Rodriguez-Velamazan, J. A. & Rodriguez-Carvajal, J. (2019). IUCrJ, 6, 105–115], although in both cases the temperatures at which the phase transitions occur differ slightly from the pure phases. Monochromatic neutron diffraction measurements showed that the structural evolution of 2 diverges from that of either parent compound, with competing hydrogen bond interactions that drive the modulation throughout the series, producing a unique sequence of phases. It involves two modulated phases below 96 (3) and 59 (3) K, with different q vectors, similar to the pure Co compound (with modulated phases below 128 and 96 K); however, it maintains the modulated phase below magnetic order [at 22.5 (7) K], resembling the pure Ni compound (which presents magnetic order below 34 K), resulting in an improper modulated magnetic structure. Despite these large-scale structural changes, magnetometry data reveal that the bulk magnetic properties of these solid solutions form a linear continuum between the end members. Notably, doping of the metal site in these solid solutions allows for tuning of bulk magnetic properties, including magnetic ordering temperature, transition temperatures and the nature of nuclear phase transitions, through adjustment of metal ratios. Full Article text
properties Synthesis and properties of Sr2La2NiW2O12, a new S = 1 triangular lattice magnet By journals.iucr.org Published On :: 2024-08-30 Magnetic materials featuring triangular arrangements of spins are frequently investigated as platforms hosting magnetic frustration. Hexagonal perovskites with ordered vacancies serve as excellent candidates for two-dimensional triangular magnetism due to the considerable separation of the magnetic planes. In this work, the effects of chemical pressure on the ferromagnetic ground state of Ba2La2NiW2O12 by substitution of Ba2+ with Sr2+ to produce Sr2La2NiW2O12 are investigated. The two materials are characterized using synchrotron-based XRD, XANES and EXAFS in addition to magnetometry in order to correlate their crystal structures and magnetic properties. Both materials form in space group R3, yet as a result of the enhanced bending of key bond angles due to the effects of chemical pressure, the TC value of the magnetic Ni2+ sublattice is reduced from ∼6 K in Ba2La2NiW2O12 to 4 K in Sr2La2NiW2O12. Full Article text
properties Synthesis, crystal structure and properties of chloridotetrakis(pyridine-3-carbonitrile)thiocyanatoiron(II) By journals.iucr.org Published On :: 2023-11-21 Reaction of FeCl2·4H2O with KSCN and 3-cyanopyridine (pyridine-3-carbonitrile) in ethanol accidentally leads to the formation of single crystals of Fe(NCS)(Cl)(3-cyanopyridine)4 or [FeCl(NCS)(C6H4N2)4]. The asymmetric unit of this compound consists of one FeII cation, one chloride and one thiocyanate anion that are located on a fourfold rotation axis as well as of one 3-cyanopyridine coligand in a general position. The FeII cations are sixfold coordinated by one chloride anion and one terminally N-bonding thiocyanate anion in trans-positions and four 3-cyanopyridine coligands that coordinate via the pyridine N atom to the FeII cations. The complexes are arranged in columns with the chloride anions, with the thiocyanate anions always oriented in the same direction, which shows the non-centrosymmetry of this structure. No pronounced intermolecular interactions are observed between the complexes. Initially, FeCl2 and KSCN were reacted in a 1:2 ratio, which lead to a sample that contains the title compound as the major phase together with a small amount of an unknown crystalline phase, as proven by powder X-ray diffraction (PXRD). If FeCl2 and KSCN is reacted in a 1:1 ratio, the title compound is obtained as a nearly pure phase. IR investigations reveal that the CN stretching vibration for the thiocyanate anion is observed at 2074 cm−1, and that of the cyano group at 2238 cm−1, which also proves that the anionic ligands are only terminally bonded and that the cyano group is not involved in the metal coordination. Measurements with thermogravimetry and differential thermoanalysis reveal that the title compound decomposes at 169°C when heated at a rate of 4°C min−1 and that the 3-cyanopyridine ligands are emitted in two separate poorly resolved steps. After the first step, an intermediate compound with the composition Fe(NCS)(Cl)(3-cyanopyridine)2 of unknown structure is formed, for which the CN stretching vibration of the thiocyanate anion is observed at 2025 cm−1, whereas the CN stretching vibration of the cyano group remain constant. This strongly indicates that the FeII cations are linked by μ-1,3-bridging thiocyanate anions into chains or layers. Full Article text
properties Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40) By journals.iucr.org Published On :: 2024-01-01 The ternary magnesium/lithium boride, MgxLi3 − xB48 − y (x = 1.11, y = 0.40, idealized formula MgLi2B48), crystallizes as its own structure type in P43212, which is closely related to the structural family comprising α-AlB12, Be0.7Al1.1B22 and tetragonal β-boron. The asymmetric unit of title structure contains two statistical mixtures Mg/Li in Wyckoff sites 8b with relative occupancies Mg:Li = 0.495 (9):0.505 (9) and 4a with Mg:Li = 0.097 (8):0.903 (8). The boron atoms occupy 23 8b sites and two 4a sites. One of the latter sites has a partial occupancy factor of 0.61 (2). Both unique Mg/Li atoms adopt a twelvefold coordination environment in the form of truncated tetrahedra (Laves polyhedra). These polyhedra are connected by triangular faces to four [B12] icosahedra. The boron atoms exhibit four kinds of polyhedra, namely pentagonal pyramid (coordination number CN = 6), distorted tetragonal pyramid (CN = 5), bicapped hexagon (CN = 8) and gyrobifastigium (CN = 8). At the gas hydrogenation of MgLi2B48 alloy, formation of the eutectic composite hydride LiBH4+Mg(BH4)2 and amorphous boron is observed. In the temperature range 543–623 K, the hydride eutectics decompose, forming MgH2, LiH, MgB4, B and H2. Full Article text
properties The synthesis and structural properties of a chloridobis{N-[(4-methoxyphenyl)imino]pyrrolidine-1-carboxamide}zinc(II) (acetonitrile)trichloridozincate coordination complex By journals.iucr.org Published On :: 2024-01-01 The title complex, [ZnCl(C12H15N3O2)2][ZnCl3(CH3CN)], was synthesized and its structure was fully characterized through single-crystal X-ray diffraction analysis. The complex crystallizes in the orthorhombic system, space group Pbca (61), with a central zinc atom coordinating one chlorine atom and two pyrrolidinyl-4-methoxyphenyl azoformamide ligands in a bidentate manner, utilizing both the nitrogen and oxygen atoms in a 1,3-heterodiene (N=N—C=O) motif for coordinative bonding, yielding an overall positively (+1) charged complex. The complex is accompanied by a [(CH3CN)ZnCl3]− counter-ion. The crystal data show that the harder oxygen atoms in the heterodiene zinc chelate form bonding interactions with distances of 2.002 (3) and 2.012 (3) Å, while nitrogen atoms are coordinated by the central zinc cation with bond lengths of 2.207 (3) and 2.211 (3) Å. To gain further insight into the intermolecular interactions within the crystal, Hirshfeld surface analysis was performed, along with the calculation of two-dimensional fingerprint plots. This analysis revealed that H⋯H (39.9%), Cl⋯H/H⋯Cl (28.2%) and C⋯H/H⋯C (7.2%) interactions are dominant. This unique crystal structure sheds light on arrangement and bonding interactions with azoformamide ligands, and their unique qualities over similar semicarbazone and azothioformamide structures. Full Article text
properties Synthesis, crystal structure and properties of poly[(μ-2-methylpyridine N-oxide-κ2O:O)bis(μ-thiocyanato-κ2N:S)cobalt(II)] By journals.iucr.org Published On :: 2024-01-01 The title compound, [Co(NCS)2(C6H7NO)]n or Co(NCS)2(2-methylpyridine N-oxide), was prepared by the reaction of Co(NCS)2 and 2-methylpyridine N-oxide in methanol. All crystals obtained by this procedure show reticular pseudo-merohedric twinning, but after recrystallization, one crystal was found that had a minor component with only a very few overlapping reflections. The asymmetric unit consists of one CoII cation, two thiocyanate anions and one 2-methylpyridine N-oxide coligand in general positions. The CoII cations are octahedrally coordinated by two O-bonding 2-methylpyridine N-oxide ligands, as well as two S- and two N-bonding thiocyanate anions, and are connected via μ-1,3(N,S)-bridging thiocyanate anions into chains that are linked by μ-1,1(O,O) bridging coligands into layers. No pronounced directional intermolecular interactions are observed between the layers. The 2-methylpyridine coligand is disordered over two orientations and was refined using a split model with restraints. Powder X-ray diffraction (PXRD) indicates that a pure sample was obtained and IR spectroscopy confirms that bridging thiocyanate anions are present. Thermogravimetry and differential thermoanalysis (TG-DTA) shows one poorly resolved mass loss in the TG curve that is accompanied by an exothermic and an endothermic signal in the DTA curve, which indicate the decomposition of the 2-methylpyridine N-oxide coligands. Full Article text
properties Synthesis, crystal structure and thermal properties of dibromidobis(2-methylpyridine N-oxide-κO)cobalt(II) By journals.iucr.org Published On :: 2024-01-12 Reaction of CoBr2 with 2-methylpyridine N-oxide in n-butanol leads to the formation of the title compound, [CoBr2(C6H7NO)2] or [CoBr2(2-methylpyridine N-oxide)2]. Its asymmetric unit consists of one CoII cation as well as two bromide anions and two 2-methylpyridine N-oxide coligands in general positions. The CoII cations are tetrahedrally coordinated by two bromide anions and two 2-methylpyridine N-oxides, forming discrete complexes. In the crystal structure, these complexes are linked predominantly by weak C–H⋯Br hydrogen bonding into chains that propagate along the crystallographic a-axis. Powder X-ray diffraction (PXRD) measurements indicate that a pure phase was obtained. Thermoanalytical investigations prove that the title compound melts before decomposition; before melting, a further endothermic signal of unknown origin was observed that does not correspond to a phase transition. Full Article text
properties Synthesis, crystal structure and properties of the trigonal–bipyramidal complex tris(2-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II) By journals.iucr.org Published On :: 2024-04-11 Reaction of Co(NCS)2 with 2-methylpyridine N-oxide in a 1:3 ratio in n-butanol leads to the formation of crystals of tris(2-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II), [Co(NCS)2(C6H7NO)3]. The asymmetric unit of the title compound consists of one CoII cation two thiocyanate anions and three crystallographically independent 2-methylpyridine N-oxide coligands in general positions. The CoII cations are trigonal–bipyramidally coordinated by two terminal N-bonding thiocyanate anions in the trans-positions and three 2-methylpyridine N-oxide coligands into discrete complexes. These complexes are linked by intermolecular C–H⋯S interactions into double chains that elongate in the c-axis direction. Powder X-ray diffraction (PXRD) measurements prove that all batches are always contaminated with an additional and unknown crystalline phase. Thermogravimetry and differential analysis of crystals selected by hand reveal that the title compound decomposes at about 229°C in an exothermic reaction. At about 113°C a small endothermic signal is observed that, according to differential scanning calorimetry (DSC) measurements, is irreversible. PXRD measurements of the residue prove that a poorly crystalline and unknown phase has formed and thermomicroscopy indicates that some phase transition occurs that is accompanied with a color change of the title compound. Full Article text
properties Synthesis, crystal structure and thermal properties of the dinuclear complex bis(μ-4-methylpyridine N-oxide-κ2O:O)bis[(methanol-κO)(4-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II)] By journals.iucr.org Published On :: 2024-04-18 Reaction of Co(NCS)2 with 4-methylpyridine N-oxide in methanol leads to the formation of crystals of the title compound, [Co2(NCS)4(C6H7NO)4(CH4O)2] or Co2(NCS)4(4-methylpyridine N-oxide)4(methanol)2. The asymmetric unit consist of one CoII cation, two thiocyanate anions, two 4-methylpyridine N-oxide coligands and one methanol molecule in general positions. The H atoms of one of the methyl groups are disordered and were refined using a split model. The CoII cations octahedrally coordinate two terminal N-bonded thiocyanate anions, three 4-methylpyridine N-oxide coligands and one methanol molecule. Each two CoII cations are linked by pairs of μ-1,1(O,O)-bridging 4-methylpyridine N-oxide coligands into dinuclear units that are located on centers of inversion. Powder X-ray diffraction (PXRD) investigations prove that the title compound is contaminated with a small amount of Co(NCS)2(4-methylpyridine N-oxide)3. Thermogravimetric investigations reveal that the methanol molecules are removed in the beginning, leading to a compound with the composition Co(NCS)2(4-methylpyridine N-oxide), which has been reported in the literature and which is of poor crystallinity. Full Article text
properties Synthesis, crystal structure and properties of poly[di-μ3-chlorido-di-μ2-chlorido-bis[4-methyl-N-(pyridin-2-ylmethylidene)aniline]dicadmium(II)] By journals.iucr.org Published On :: 2024-05-21 The title coordination polymer with the 4-methyl-N-(pyridin-2-ylmethylidene)aniline Schiff base ligand (L, C13H12N2), [Cd2Cl4(C13H12N2)]n (1), exhibits a columnar structure extending parallel to [100]. The columns are aligned in parallel and are decorated with chelating L ligands on both sides. They are elongated into a supramolecular sheet extending parallel to (01overline{1}) through π–π stacking interactions involving L ligands of neighbouring columns. Adjacent sheets are packed into the tri-periodic supramolecular network through weak C—H⋯Cl hydrogen-bonding interactions that involve the phenyl CH groups and chlorido ligands. The thermal stability and photoluminescent properties of (1) have also been examined. Full Article text
properties Synthesis, crystal structure and thermal properties of a new polymorphic modification of diisothiocyanatotetrakis(4-methylpyridine)cobalt(II) By journals.iucr.org Published On :: 2024-05-31 The title compound, [Co(NCS)2(C6H7N)4] or Co(NCS)2(4-methylpyridine)4, was prepared by the reaction of Co(NCS)2 with 4-methylpyridine in water and is isotypic to one of the polymorphs of Ni(NCS)2(4-methylpyridine)4 [Kerr & Williams (1977). Acta Cryst. B33, 3589–3592 and Soldatov et al. (2004). Cryst. Growth Des. 4, 1185–1194]. Comparison of the experimental X-ray powder pattern with that calculated from the single-crystal data proves that a pure phase has been obtained. The asymmetric unit consists of one CoII cation, two crystallographically independent thiocyanate anions and four independent 4-methylpyridine ligands, all located in general positions. The CoII cations are sixfold coordinated to two terminally N-bonded thiocyanate anions and four 4-methylpyridine coligands within slightly distorted octahedra. Between the complexes, a number of weak C—H⋯N and C—H⋯S contacts are found. This structure represent a polymorphic modification of Co(NCS)2(4-methylpyridine)4 already reported in the CCD [Harris et al. (2003). NASA Technical Reports, 211890]. In contrast to this form, the crystal structure of the new polymorph shows a denser packing, indicating that it is thermodynamically stable at least at low temperatures. Thermogravimetric and differential thermoanalysis reveal that the title compound starts to decomposes at about 100°C and that the coligands are removed in separate steps without any sign of a polymorphic transition before decomposition. Full Article text
properties Synthesis, crystal structure and thermal properties of catena-poly[[bis(4-methylpyridine)nickel(II)]-di-μ-thiocyanato], which shows an alternating all-trans and cis–cis–trans-coordination of the NiS2Np2Nt2 octahedra (p = 4-me By journals.iucr.org Published On :: 2024-06-21 The title compound, [Ni(NCS)2(C6H7N)2]n, was prepared by the reaction of Ni(NCS)2 with 4-methylpyridine in water. Its asymmetric unit consists of two crystallographically independent NiII cations, of which one is located on a twofold rotational axis whereas the second occupies a center of inversion, two independent thiocyanate anions and two independent 4-methylpyridine coligands in general positions. Each NiII cation is octahedrally coordinated by two 4-methylpyridine coligands as well as two N- and two S-bonded thiocyanate anions. One of the cations shows an all-trans, the other a cis–cis–trans configuration. The metal centers are linked by pairs of μ-1,3-bridging thiocyanate anions into [101] chains. X-ray powder diffraction shows that a pure crystalline phase has been obtained and thermogravimetry coupled to differential thermoanalysis reveals that the title compound loses half of the 4-methylpyridine coligands and transforms into Ni(NCS)2(C6H7N). Nearly pure samples of this compound can be obtained by thermal annealing and a Rietveld refinement demonstrated that it is isotypic to its recently reported Cd analog [Neumann et al., (2020). CrystEngComm. 22, 184–194] In its crystal structure, the metal cations are linked by one μ-1,3(N,S)- and one μ-1,3,3(N,S,S)-bridging thiocyanate anion into single chains that condense via the μ-1,3,3(N,S,S)-bridging anionic ligands into double chains. Full Article text
properties Synthesis, crystal structure and photophysical properties of a dinuclear MnII complex with 6-(diethylamino)-4-phenyl-2-(pyridin-2-yl)quinoline By journals.iucr.org Published On :: 2024-06-28 A new quinoline derivative, namely, 6-(diethylamino)-4-phenyl-2-(pyridin-2-yl)quinoline, C24H23N3 (QP), and its MnII complex aqua-1κO-di-μ-chlorido-1:2κ4Cl:Cl-dichlorido-1κCl,2κCl-bis[6-(diethylamino)-4-phenyl-2-(pyridin-2-yl)quinoline]-1κ2N1,N2;2κ2N1,N2-dimanganese(II), [Mn2Cl4(C24H23N3)2(H2O)] (MnQP), were synthesized. Their compositions have been determined with ESI-MS, IR, and 1H NMR spectroscopy. The crystal-structure determination of MnQP revealed a dinuclear complex with a central four-membered Mn2Cl2 ring. Both MnII atoms bind to an additional Cl atom and to two N atoms of the QP ligand. One MnII atom expands its coordination sphere with an extra water molecule, resulting in a distorted octahedral shape. The second MnII atom shows a distorted trigonal–bipyramidal shape. The UV–vis absorption and emission spectra of the examined compounds were studied. Furthermore, when investigating the aggregation-induced emission (AIE) properties, it was found that the fluorescent color changes from blue to green and eventually becomes yellow as the fraction of water in the THF/water mixture increases from 0% to 99%. In particular, these color and intensity changes are most pronounced at a water fraction of 60%. The crystal structure contains disordered solvent molecules, which could not be modeled. The SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9–18] was used to obtain information on the type and quantity of solvent molecules, which resulted in 44 electrons in a void volume of 274 Å3, corresponding to approximately 1.7 molecules of ethanol in the unit cell. These ethanol molecules are not considered in the given chemical formula and other crystal data. Full Article text
properties Synthesis, crystal structure and properties of μ-tetrathioantimonato-bis[(cyclam)zinc(II)] perchlorate 0.8-hydrate By journals.iucr.org Published On :: 2024-10-11 The reaction of Zn(ClO4)2·6H2O with Na3SbS4·9H2O in a water/acetonitrile mixture leads to the formation of the title compound, (μ-tetrathioantimonato-κ2S:S')bis[(1,4,8,11-tetraazacyclotetradecane-κ4N)zinc(II)] perchlorate 0.8-hydrate, [Zn2(SbS4)(C10H24N4)2]ClO4·0.8H2O or [(Zn-cyclam)2(SbS4)]+[ClO4]−·0.8H2O. The asymmetric unit consists of two crystallographically independent [SbS4]3– anions, two independent perchlorate anions and two independent water molecules as well as four crystallographically independent Zn(cyclam)2+ cations that are located in general positions. Both perchlorate anions and one cyclam ligand are disordered and were refined with a split mode using restraints. The water molecules are partially occupied. Two Zn(cyclam)2+ cations are linked via the [SbS4]3– anions into [Zn2(cyclam)2SbS4]+ cations that are charged-balanced by the [ClO4]− anions. The water molecules of crystallization are hydrogen bonded to the [SbS4]3– anions. The cations, anions and water molecules are linked by N—H⋯O, N—H⋯S and O—H⋯S hydrogen bonds into a three-dimensional network. Powder X-ray diffraction proves that a pure sample had been obtained that was additionally investigated for its spectroscopic properties. Full Article text
properties Crystal structures and photophysical properties of mono- and dinuclear ZnII complexes flanked by triethylammonium By journals.iucr.org Published On :: 2024-10-24 Two new zinc(II) complexes, triethylammonium dichlorido[2-(4-nitrophenyl)-4-phenylquinolin-8-olato]zinc(II), (C6H16N){Zn(C21H13N2O3)Cl2] (ZnOQ), and bis(triethylammonium) {2,2'-[1,4-phenylenebis(nitrilomethylidyne)]diphenolato}bis[dichloridozinc(II)], (C6H16N)2[Zn2(C20H14N2O2)Cl4] (ZnBS), were synthesized and their structures were determined using ESI–MS spectrometry, 1H NMR spectroscopy, and single-crystal X-ray diffraction. The results showed that the ligands 2-(4-nitrophenyl)-4-phenylquinolin-8-ol (HOQ) and N,N'-bis(2-hydroxybenzylidene)benzene-1,4-diamine (H2BS) were deprotonated by triethyl-amine, forming the counter-ion Et3NH+, which interacts via an N—H⋯O hydrogen bond with the ligand. The ZnII atoms have a distorted trigonal–pyramidal (ZnOQ) and distorted tetrahedral (ZnBS) geometries with a coordination number of four, coordinating with the ligands via N and O atoms. The N atoms coordinating with ZnII correspond to the heterocyclic nitrogen for the HOQ ligand, while for the H2BS ligand, it is the nitrogen of the imine (CH=N). The crystal packing of ZnOQ is characterized by C—H⋯π interactions, while that of ZnBS by C—H⋯Cl interactions. The emission spectra showed that ZnBS complex exhibits green fluorescence in the solid state with a small band-gap energy, and the ZnOQ complex does exhibit non-fluorescence. Full Article text
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